(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C15H10BrNO2S2 — CID 126172216

IUPAC(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccs2)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H10BrNO2S2/c16-11-4-1-3-10(7-11)9-17-14(18)13(21-15(17)19)8-12-5-2-6-20-12/h1-8H,9H2/b13-8+
InChIKeyBMWXPPXGEIZPKI-MDWZMJQESA-N
MW380.29 g/mol
LogP4.75
Rot. Bonds3

About (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 126172216) has the molecular formula C15H10BrNO2S2 and a molecular weight of 380.29 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID126172216
Molecular FormulaC15H10BrNO2S2
Molecular Weight380.29 g/mol
Exact Mass378.93
IUPAC Name(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccs2)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H10BrNO2S2/c16-11-4-1-3-10(7-11)9-17-14(18)13(21-15(17)19)8-12-5-2-6-20-12/h1-8H,9H2/b13-8+
InChIKeyBMWXPPXGEIZPKI-MDWZMJQESA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1338374
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 73462930
(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126168559
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126365843
(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162836
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477
(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126366750
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
(5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126209799
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 126172216) is (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccs2)C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is BMWXPPXGEIZPKI-MDWZMJQESA-N. The full InChI is InChI=1S/C15H10BrNO2S2/c16-11-4-1-3-10(7-11)9-17-14(18)13(21-15(17)19)8-12-5-2-6-20-12/h1-8H,9H2/b13-8+.
What are the key properties of (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 380.29 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126172216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).